MMsINC Database Search


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MMsINC code: MMs01456926

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NC2CCCC2)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C17H21N3O3/c1-17(12-7-3-2-4-8-12)15(22)20(16(23)19-17)11-14(21)18-13-9-5-6-10-13/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,18,21)(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8509 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.25809	SlogP: 1.8239	Reactive groups: 0

Topological Properties
Globularity: 0.0987907	Sterimol/B1: 2.51081	Sterimol/B2: 3.13977	Sterimol/B3: 4.50698
Sterimol/B4: 7.43999	Sterimol/L: 15.0012

Surface and Volume Properties
Accessible surface: 567.551	Positive charged surface: 367.877	Negative charged surface: 199.674	Volume: 302.375
Hydrophobic surface: 431.309	Hydrophilic surface: 136.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.